4-{[4-(ethoxycarbonyl)piperazin-1-yl]sulfonyl}benzoic acid

• ChemBase ID: 228652
• Molecular Formular: C14H18N2O6S
• Molecular Mass: 342.36752
• Monoisotopic Mass: 342.08855731
• SMILES: S(=O)(=O)(N1CCN(C(=O)OCC)CC1)c1ccc(C(=O)O)cc1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)S(=O)(=O)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C14H18N2O6S/c1-2-22-14(19)15-7-9-16(10-8-15)23(20,21)12-5-3-11(4-6-12)13(17)18/h3-6H,2,7-10H2,1H3,(H,17,18)
• InChIKey: VGFFBLJFBVGPHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[4-(ethoxycarbonyl)piperazin-1-yl]sulfonyl}benzoic acid
• IUPAC Traditional name: 4-[4-(ethoxycarbonyl)piperazin-1-ylsulfonyl]benzoic acid
• Synonyms: 4-(4-Carboxy-benzenesulfonyl)-piperazine-1-carboxylic acid ethyl ester

Database IDs

• MDL Number: MFCD04440787
• PubChem SID: 164284562
• PubChem CID: 2049574

CALCULATED PROPERTIES

• Acid pKa: 3.5339458
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.2246919
• LogD (pH = 7.4): -2.6306427
• Log P: 0.73432463
• Molar Refractivity: 81.959 cm^3
• Polarizability: 32.16602 Å^3
• Polar Surface Area: 104.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%